C 13 H 15 N 2 Na 1 O 7

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C 13 H 15 N 2 Na 1 O 7

dc.contributor Henry S Rzepa
dc.date.accessioned 2012-11-11T16:05:26Z
dc.date.available 2012-11-11T16:05:26Z
dc.date.issued 2012-11-11
dc.identifier InChI=1S/C13H10N2O4.Na.3H2O/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;;;;/h1-4,9H,5-6H2,(H,14,16,17);;3*1H2/q;+1;;;/p-1/t9-;;;;/m1..../s1
dc.identifier InChIKey=JGNGYQQFEBHQJE-RASHCQHBSA-M
dc.identifier.uri http://hdl.handle.net/10042/21568
dc.identifier.uri http://dx.doi.org/10.14469/ch/15529
dc.description # freq wb97xd/6-311g(d,p) scrf=(cpcm,solvent=water) # integral=grid=ul
dc.publisher Imperial College London
dc.rights Henry S Rzepa
dc.title C 13 H 15 N 2 Na 1 O 7
dc.type Gaussian job archive


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input.gjf 2.756Kb chemical/x-gaussian-input View/Open
logfile.log 303.4Kb chemical/x-gaussian-log View/Open
checkpoint.fchk.gz 2.435Mb chemical/x-gaussian-checkpoint View/Open
cml.xml 4.803Kb chemical/x-cml View/Open
inchi.txt 190bytes chemical/x-inchi View/Open
smiles.txt 50bytes chemical/x-smiles View/Open
wavefunction.wfn 0bytes chemical/x-wavefunction View/Open
description.txt 72bytes Text file View/Open
archive-cml-1.xml 11.11Kb chemical/x-cml View/Open

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